Реферат: The first tantalum seleno-chlorides were synthesized as two modifications of compound Ta4Se16(TaCl6)2 containing a modulated polymeric an infinite chains {Ta(Se2)2} with commensurate (1) and an incommensurate (2) modulation. Both phases were obtained while heating the mixture of TaSe2, Se and Ta2Cl10 in a two-zone ampoule with 350/340 С gradient. The modulated phase 2 as a crystalline product was isolated from the cooler end of the ampoule, and a mixture of 1 and 2 were placed in collected from the hot end. Crystal structure of 1 (space group P-1, unit cell parameters a=12.2375(3), b=12.7820(4), c=13.6349(4) Å, α=66.633(1)°, β=66.310(1)°, γ=78.725(1)°, Z=4, V=1791.20(9) Å3) includes positively charged chains {TaSe4}0.5+ and molecular anionic complexes [TaCl6]–. In the chains {TaSe4}, Ta...Ta distances change in the sequence: ... 3.184; 3.112; 3.152; 3.335Å… . Crystal structure of the compound 2, incommensurately modulated (orthorhombic space group ***, a = 3.1555(3) Å, b = 16.0767(13) Å, c = 19.0654(8) Å, modulation vector q = 0.278·a*), is characterized by a diversity of Ta…Ta distances in the infinite chains {TaSe4}: 2.46 – 2.81 Å. In this work, we discuss synthesis and characterization of the compounds 1 and 2, their crystal structures as well as magnetic properties of sample 2. The discussion of experimental data is supported by DFT estimation of enthalpies (T=0).

Библиографическая ссылка: Poltarak P. , Bolotina N. , Rashchenko S. , Fedorov A. , Ermakov V. , Kuznetsov V. , Lavrov A. , Artemkina S. , Fedorov V.
Regular and Modulated Tantalum Seleno-Chlorides: Synthesis and Structure of Chain Compounds Ta4Se16(TaCl6)2 and (TaSe4)18(TaCl6)10
Inorganic Chemistry. 2026. V.65. N30. P.17525–17537. DOI: 10.1021/acs.inorgchem.6c02088 WOS Scopus

Даты:

Поступила в редакцию:	24 апр. 2026 г.
Принята к публикации:	8 июл. 2026 г.
Опубликована в печати:	3 авг. 2026 г.

Идентификаторы БД:

≡ Web of science:	WOS:001824486000001
≡ Scopus:	2-s2.0-105046508162

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